4943
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.1332   -1.8743   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.6795    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.4114   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.1160   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.2447   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.5148   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    1.5063    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    1.6350   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.3566   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -0.5114    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -1.8394    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    0.4198    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    2.2657    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -1.7511   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951   -0.4913   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    2.0206    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    2.2759   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    0.6752   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -1.0181   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.4965   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -0.7664    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604   -1.1724    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    0.5144    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.9154    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -2.1628    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.5810   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.3401   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -0.1418    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844    0.6768    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    3.3485    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -2.2583    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4943

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 -0.15
16 0.15
17 0.15
2 0.14
3 0.14
30 0.15
31 0.45
4 -0.14
5 -0.14
6 0.08
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 2 9 10 hydrophobe
3 3 11 12 hydrophobe
6 4 5 6 7 8 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0000134F00000003

>  <PUBCHEM_MMFF94_ENERGY>
46.8346

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341896302763456998
11132069 177 18272926146345949842
11206711 2 18336548222350443565
11471102 22 18264225732067550235
12032990 46 18409738347993698510
12932764 1 17989203720554881646
13140716 1 18051132785313398048
14252887 29 18200610158211610650
14289901 80 15338834300148988567
14993402 34 18272085036803620550
16945 1 18410296955597884132
193761 8 17834958568369287710
20201158 50 18334010609732599571
20525323 117 18270681952740017249
20645477 70 18338508651693830159
20871998 184 18200031716279225060
20871998 22 18341065033328708718
21061003 4 18411426119785490273
21501502 16 18195525896428003912
2334 1 18338801104790987196
23388829 49 18342174474889244060
23402539 116 18270950302528825670
23463225 33 18409452444847417052
23552423 10 18116440245624564366
23559900 14 18194954159478046650
2748010 2 18267583507603635732
5084963 1 18060414729009278177
63268167 104 18269835487864047369
77492 1 17632020840111449231
81228 2 18191308165181345409

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.35
1.98
0.89
0.03
0.48
0.08
-1.56
0.34
0.62
0.05
-0.75
-0.12
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
535.07

>  <PUBCHEM_SHAPE_VOLUME>
153.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
